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                "unrequestedPropertiesRejected": true
              },
              {
                "phase": "restored",
                "energyGradientBitwise": true,
                "wavefunctionBitwise": true,
                "requestedPropertiesBitwise": true,
                "unrequestedPropertiesRejected": true
              },
              {
                "phase": "requested-after-restore",
                "energyGradientBitwise": true,
                "wavefunctionBitwise": true,
                "requestedPropertiesBitwise": true,
                "unrequestedPropertiesRejected": false
              }
            ]
          }
        ]
      }
    },
    "integralValueControls": {
      "originalSha256": "ab92452d1d4f64a25286145635610bfba9445a0fa74606d051273c880d3e6d3b",
      "document": {
        "scope": "Actual original overlap/dipole/multipole gradient modules versus independent original native controls",
        "nativeControlSha256": "73568b408e6eb75b8433f03494b6dab2aac43e89b54f3e2c52bf71079e465731",
        "nativeRegularControlSha256": "69193c3f3d3eb170f64badbd3f142225c5044353e8ed321d6cca6d57863d8e80",
        "engineWasmSha256": "bb059a60c1962381d4822f272fa17cdb85cf7e08ba42d321442fe6f16f456c23",
        "localComponentTolerance": 1e-12,
        "localToleranceScope": "Primitive integral component validation only; frozen molecular Q4 thresholds unchanged",
        "dipoleReferenceRelation": {
          "source": "Original dipole_3d uses rpi; original multipole_grad_3d uses rpc=rpj. Original shift_operator defines the corresponding gradient shift.",
          "dipole": "dipole at i = native dipole at j - vec * overlap",
          "dipoleGradient": "integrand gradient at i = native ddpintj - outer(native doverlap, vec)",
          "scope": "Reference origin conversion only; no original integral implementation or tolerance changed"
        },
        "cases": [
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                "sentinelsPreserved": true,
                "passed": true
              },
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                "sentinelsPreserved": true,
                "passed": true
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              "dqpintj": {
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            },
            "passed": true
          },
          {
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          {
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                            -0.731675340643821,
                            0.8494624830447902,
                            -1.290534668425199
                          ],
                          [
                            -0.9887272817671954,
                            -0.9025812460373972,
                            -1.4241168165518512
                          ],
                          [
                            0.8932204977653299,
                            -1.480161700748621,
                            -0.11753319256736754
                          ],
                          [
                            1.3264439762199323,
                            -0.32690082104241325,
                            -1.3910771175623062
                          ],
                          [
                            2.3853186954412466,
                            -0.05822835803506724,
                            0.9160606515671514
                          ],
                          [
                            1.8953497707453313,
                            1.3963801993706657,
                            0.03435596007154274
                          ],
                          [
                            0.9435987400759,
                            0.8171620835166932,
                            1.4078527052789165
                          ]
                        ],
                        "elements": [
                          "C",
                          "C",
                          "C",
                          "C",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H"
                        ],
                        "bonds": [
                          [
                            0,
                            1
                          ],
                          [
                            1,
                            2
                          ],
                          [
                            2,
                            3
                          ],
                          [
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                          ],
                          [
                            0,
                            5
                          ],
                          [
                            0,
                            6
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                          [
                            1,
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                          [
                            1,
                            8
                          ],
                          [
                            2,
                            9
                          ],
                          [
                            2,
                            10
                          ],
                          [
                            3,
                            11
                          ],
                          [
                            3,
                            12
                          ],
                          [
                            3,
                            13
                          ]
                        ],
                        "isotopes": [
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0
                        ],
                        "masses": [
                          12.011,
                          12.011,
                          12.011,
                          12.011,
                          1.008,
                          1.008,
                          1.008,
                          1.008,
                          1.008,
                          1.008,
                          1.008,
                          1.008,
                          1.008,
                          1.008
                        ],
                        "formalCharges": [
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0,
                          0
                        ],
                        "bondOrders": [
                          [
                            0,
                            1,
                            1
                          ],
                          [
                            1,
                            2,
                            1
                          ],
                          [
                            2,
                            3,
                            1
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                          [
                            0,
                            4,
                            1
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                          [
                            0,
                            5,
                            1
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                          [
                            0,
                            6,
                            1
                          ],
                          [
                            1,
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                            1
                          ],
                          [
                            1,
                            8,
                            1
                          ],
                          [
                            2,
                            9,
                            1
                          ],
                          [
                            2,
                            10,
                            1
                          ],
                          [
                            3,
                            11,
                            1
                          ],
                          [
                            3,
                            12,
                            1
                          ],
                          [
                            3,
                            13,
                            1
                          ]
                        ]
                      },
                      "isotopeMasses": [
                        0,
                        0,
                        0,
                        0,
                        0,
                        0,
                        0,
                        0,
                        0,
                        0,
                        0,
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                      ],
                      "dynamicsMassPolicy": "Explicit isotope mass in u overrides CREST hydrogen scaling; unspecified atoms preserve original CREST masses",
                      "startingGeometryHash": "12f5dae5eac0eca8f8be240eb9b7f2a166e75bb3a8817523b37945ed5736fa12"
                    },
                    "diagnostics": {
                      "wasmLinearBytes": {
                        "crest": 96665600,
                        "tblite": 50462720,
                        "geometry": 67108864
                      },
                      "stdout": "\n       ╔════════════════════════════════════════════╗\n       ║            ___ ___ ___ ___ _____           ║\n       ║           / __| _ \\ __/ __|_   _|          ║\n       ║          | (__|   / _|\\__ \\ | |            ║\n       ║           \\___|_|_\\___|___/ |_|            ║\n       ║                                            ║\n       ║  Conformer-Rotamer Ensemble Sampling Tool  ║\n       ║          based on the xTB methods          ║\n       ║                                            ║\n       ╚════════════════════════════════════════════╝\n       Version 3.0.2, Wed, 07 October 17:53:41, 10/07/2026\n       commit (96818f5) compiled by 'usr@Felixs-MacBook-Pro.local'\n\n   Cite work conducted with this code as\n\n   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.\n   • S.Grimme, JCTC, 2019, 15, 2847-2862.\n   • P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,\n     G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,\n     S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,\n     J. Chem. Phys., 2024, 160, 114110.\n\n   for works involving QCG cite\n\n   • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,\n     JCTC, 2022, 18 (5), 3174-3189.\n   • C.Plett, S. Grimme,\n     Angew. Chem. Int. Ed. 2023, 62, e202214477.\n\n   for works involving MECP screening cite\n\n   • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.\n\n   Original code\n     P.Pracht, S.Grimme, Universität Bonn, MCTC\n   with help from (alphabetical order):\n     C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges,\n     S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach,\n     P.Wesolowski, F.Zeller\n\n   Online documentation is available at\n   https://crest-lab.github.io/crest-docs/\n\n   This program is distributed in the hope that it will be useful,\n   but WITHOUT ANY WARRANTY; without even the implied warranty of\n   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the\n   GNU Lesser General Public License (LGPL) for more details.\n\n Command line input:\n $ crest input.xyz --gfn2 --quick --T 1 --chrg 0 --uhf 0\n\n  --gfn2               : Use of GFN2-xTB requested.\n  --T 1 (CPUs/Threads selected)\n  --chrg 0\n  --uhf 0\n\n> Setting up backup calculator ...done.\n ----------------\n Calculation info\n ----------------\n> User-defined calculation level:\n : xTB calculation via tblite lib\n : GFN2-xTB level\n :  Molecular charge     : 0\n :  Fermi temperature    : 300.00000\n :  Accuracy             : 1.00000\n :  max SCC cycles       : 500\n\n\n -----------------------------\n Initial Geometry Optimization\n -----------------------------\nGeometry successfully optimized.\n\n          ┍━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┑\n          │              CREST iMTD-GC SAMPLING             │\n          ┕━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┙\n\nInput structure:\n  14\n\n C         -1.5561421666        0.5693409131        0.1336932849\n C         -0.6981531907       -0.6084831303       -0.3111542009\n C          0.6981515139       -0.6086323204        0.3111210264\n C          1.5561220175        0.5692473025       -0.1336673057\n H         -2.5632743120        0.4743412733       -0.2660708120\n H         -1.1415526669        1.5101339522       -0.2179435290\n H         -1.6209904569        0.6054584230        1.2190519877\n H         -0.6059913744       -0.5987376867       -1.4000085133\n H         -1.2016075999       -1.5373509418       -0.0311127397\n H          0.6062542606       -0.5989401671        1.4000080248\n H          1.2015154165       -1.5375020476        0.0308880503\n H          2.5630424685        0.4745981120        0.2666633451\n H          1.6215216947        0.6051722486       -1.2190123503\n H          1.1411046159        1.5100217526        0.2175450965\n\n ------------------------------------------------\n Generating MTD length from a flexibility measure\n ------------------------------------------------\n Calculating GFN0-xTB WBOs   ... done.\n Calculating NCI flexibility ... done.\n     covalent flexibility measure :   0.563\n non-covalent flexibility measure :   0.869\n flexibility measure :   0.608\n t(MTD) / ps    :     2.5\n Σ(t(MTD)) / ps :    15.0 (6 MTDs)\n\n -----------------------------------\n Starting trial MTD to test settings\n -----------------------------------\n Trial MTD 1 runtime (1.0 ps) ...        0 min,  0.605 sec\n Estimated runtime for one MTD (2.5 ps) on a single thread: 2 sec\n Estimated runtime for a batch of 6 MTDs on 1 threads: 9 sec\n\n******************************************************************************************\n**                         N E W   I T E R A T I O N  C Y C L E                         **\n******************************************************************************************\n\n ------------------------------\n Meta-Dynamics Iteration 1\n ------------------------------\nlist of applied metadynamics Vbias parameters:\n$metadyn    0.02800   1.200\n$metadyn    0.01400   1.200\n$metadyn    0.02800   0.600\n$metadyn    0.01400   0.600\n$metadyn    0.02800   0.300\n$metadyn    0.01400   0.300\n\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 144 structures from file \"crest_dynamics.trj\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>0.7% |>10.4% |>20.1% |>30.6% |>40.3% |>50.0% |>60.4% |>70.1% |>80.6% |>90.3% |>100.0%\n done.\n> 144 of 144 structures successfully optimized (100.0% success)\n> Total runtime for 144 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.740 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.740 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.005 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66485\n 72 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>1.4% |>11.1% |>20.8% |>30.6% |>40.3% |>50.0% |>61.1% |>70.8% |>80.6% |>90.3% |>100.0%\n done.\n> 72 of 72 structures successfully optimized (100.0% success)\n> Total runtime for 72 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.438 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.438 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.006 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 23 structures remain within     5.00 kcal/mol window\n\n ------------------------------\n Meta-Dynamics Iteration 2\n ------------------------------\nlist of applied metadynamics Vbias parameters:\n$metadyn    0.02800   1.200\n$metadyn    0.01400   1.200\n$metadyn    0.02800   0.600\n$metadyn    0.01400   0.600\n$metadyn    0.02800   0.300\n$metadyn    0.01400   0.300\n\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 144 structures from file \"crest_dynamics.trj\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>0.7% |>10.4% |>20.1% |>30.6% |>40.3% |>50.0% |>60.4% |>70.1% |>80.6% |>90.3% |>100.0%\n done.\n> 144 of 144 structures successfully optimized (100.0% success)\n> Total runtime for 144 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.441 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.441 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.003 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66490\n 83 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>1.2% |>10.8% |>20.5% |>30.1% |>41.0% |>50.6% |>60.2% |>71.1% |>80.7% |>90.4% |>100.0%\n done.\n> 83 of 83 structures successfully optimized (100.0% success)\n> Total runtime for 83 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.461 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.461 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.006 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 17 structures remain within     5.00 kcal/mol window\n\n========================================\n           MTD Simulations done         \n========================================\n Collecting ensmbles.\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 26 structures remain within     5.00 kcal/mol window\n\n\n \n \n \n Appending file crest_rotamers_1.xyz with new structures\n Optimizing all 74 structures from file \"crest_rotamers_1.xyz\" ...\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>1.4% |>10.8% |>20.3% |>31.1% |>40.5% |>50.0% |>60.8% |>70.3% |>81.1% |>90.5% |>100.0%\n done.\n> 74 of 74 structures successfully optimized (100.0% success)\n> Total runtime for 74 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.365 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.365 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.005 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 26 structures remain within     5.00 kcal/mol window\n\n     ========================================\n     |        Structure Crossing (GC)       |\n     ========================================\n\n=============================\n # threads = 1\n=============================\ninput  file name : crest_rotamers_2.xyz\nnumber of atoms                :      14\nnumber of points on xyz files  :      26\nconformer energy window  /kcal :    5.00\nCN per atom difference cut-off :  0.3000\nRMSD threshold (Ang, Bohr)     :  0.2500  0.4724\nmax. # of generated structures :       63\n# in E window 26\n  11.1 % done\n  36.9 % done\n  64.6 % done\n  92.3 % done\n 100.0 % done\n finished.\n average rmsd w.r.t input     :     2.45424\n number of clash discarded    :           0\n removed identical structures :         192\n\n 63 structures written to confcross.xyz\n\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 63 structures from file \"confcross.xyz\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>1.6% |>11.1% |>20.6% |>30.2% |>41.3% |>50.8% |>60.3% |>71.4% |>81.0% |>90.5% |>100.0%\n done.\n> 63 of 63 structures successfully optimized (100.0% success)\n> Total runtime for 63 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.119 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.119 sec\n * ratio c/w:     1.001 speedup\n> Corresponding to approximately 0.002 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 26 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>3.8% |>11.5% |>23.1% |>30.8% |>42.3% |>50.0% |>61.5% |>73.1% |>80.8% |>92.3% |>100.0%\n done.\n> 26 of 26 structures successfully optimized (100.0% success)\n> Total runtime for 26 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.075 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.075 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.003 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 22 structures remain within     5.00 kcal/mol window\nappending new structures to crest_rotamers_2.xyz\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n\n\n   ================================================\n   |           Final Geometry Optimization        |\n   ================================================\n Optimizing all 27 structures from file \"crest_rotamers_3.xyz\" ...\n ----------------------------------\n optimization with tight thresholds\n ----------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.100E-05 Eh, 0.800E-03 Eh/a0\n maximum optimization steps: 200\n |>3.7% |>11.1% |>22.2% |>33.3% |>40.7% |>51.9% |>63.0% |>70.4% |>81.5% |>92.6% |>100.0%\n done.\n> 27 of 27 structures successfully optimized (100.0% success)\n> Total runtime for 27 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.050 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.050 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.002 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 27 structures remain within     5.00 kcal/mol window\n\n\n --------------------------\n Final Ensemble Information\n --------------------------\ninput  file name : crest_rotamers_3.xyz\noutput file name : crest_rotamers_4.xyz\n number of atoms                :   14\n number of points on xyz files  :   27\n RMSD threshold                 :   0.1250\n Bconst threshold               :   0.0100\n population threshold           :   0.0500\n # fragment in coord            :     1\n # bonds in reference structure :    13\n number of reliable points      :    27\n sorting energy window (EWIN)   :    5.0000 / kcal*mol⁻¹\nreference state Etot           : -13.665127540000000\nnumber of doubles removed by rot/RMSD         : 0\ntotal number unique points considered further : 27\n       Erel/kcal        Etot weight/tot  conformer     set   degen     origin\n       1   0.000   -13.66513    0.06423    0.57745       1       9\n       2   0.000   -13.66513    0.06421\n       3   0.000   -13.66513    0.06420\n       4   0.000   -13.66513    0.06419\n       5   0.000   -13.66513    0.06417\n       6   0.001   -13.66513    0.06414\n       7   0.001   -13.66513    0.06413\n       8   0.001   -13.66513    0.06409\n       9   0.001   -13.66513    0.06408\n      10   0.596   -13.66418    0.02350    0.42255       2      18\n      11   0.596   -13.66418    0.02350\n      12   0.596   -13.66418    0.02350\n      13   0.596   -13.66418    0.02349\n      14   0.596   -13.66418    0.02349\n      15   0.596   -13.66418    0.02349\n      16   0.596   -13.66418    0.02349\n      17   0.597   -13.66418    0.02349\n      18   0.597   -13.66418    0.02349\n      19   0.597   -13.66418    0.02348\n      20   0.597   -13.66418    0.02348\n      21   0.597   -13.66418    0.02348\n      22   0.597   -13.66418    0.02347\n      23   0.598   -13.66418    0.02345\n      24   0.598   -13.66418    0.02345\n      25   0.598   -13.66418    0.02345\n      26   0.598   -13.66417    0.02344\n      27   0.598   -13.66417    0.02343\nT /K                                  :   298.15\nE lowest                              :   -13.66513\nensemble average energy (kcal)        :    0.253\nensemble entropy (J/mol K, cal/mol K) :   26.367    6.302\nensemble free energy (kcal/mol)       :   -1.879\npopulation of lowest in %             :   57.745\nnumber of unique conformers for further calc  2\nlist of relative energies saved as \"crest.energies\"\n\n -----------------\n Wall Time Summary\n -----------------\n CREST runtime (total)               0 d,  0 h,  0 min,  8.088 sec\n ------------------------------------------------------------------\n Trial metadynamics (MTD)   ...        0 min,  0.608 sec (  7.521%)\n Metadynamics (MTD)         ...        0 min,  3.170 sec ( 39.189%)\n Geometry optimization      ...        0 min,  3.075 sec ( 38.022%)\n Molecular dynamics (MD)    ...        0 min,  0.684 sec (  8.453%)\n Genetic crossing (GC)      ...        0 min,  0.285 sec (  3.530%)\n I/O and setup              ...        0 min,  0.266 sec (  3.286%)\n ------------------------------------------------------------------\n * wall-time:     0 d,  0 h,  0 min,  8.088 sec\n *  cpu-time:     0 d,  0 h,  0 min,  8.088 sec\n * ratio c/w:     1.000 speedup\n ------------------------------------------------------------------\n * Total number of energy+grad calls: 13068\n\nCREST terminated normally.",
                      "stderr": "GFN2 driver: create error\nGFN2 driver: create context\nGFN2 driver: create structure\nGFN2 driver: create GFN2 calculator\nGFN2 driver: singlepoint\nGFN2 driver: cleanup, status=0, stage=8\nGFN2 driver: create error\nGFN2 driver: create context\nGFN2 driver: create structure\nGFN2 driver: create GFN2 calculator\nGFN2 driver: singlepoint\nGFN2 driver: cleanup, status=0, stage=8",
                      "firstGfn2Calls": [
                        {
                          "id": 1,
                          "n": 14,
                          "numbers": [
                            6,
                            6,
                            6,
                            6,
                            1,
                            1,
                            1,
                            1,
                            1,
                            1,
                            1,
                            1,
                            1,
                            1
                          ],
                          "positionsBohr": [
                            -2.9431857718627974,
                            1.0741417171760723,
                            0.24951697846481818,
                            -1.320351478793543,
                            -1.145868503086932,
                            -0.5862454781003575,
                            1.320351475140344,
                            -1.1458684802357262,
                            0.5862452812059904,
                            2.9431857374050656,
                            1.074141747402872,
                            -0.24951701780365393,
                            -4.856637451456531,
                            0.8809911869572032,
                            -0.5130071247550381,
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                    "compute_seconds": 8.342800000011922,
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                      "method": "GFN2-xTB",
                      "gfn2Calls": 13067,
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                        "bondOrders": "RDKit valence assignment",
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                      "electronicTemperatureKelvin": 300
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                    "preparation": {
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                        "formula": "C4H10",
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                        "unit": "angstrom",
                        "seed": 20261003,
                        "method": "RDKit ETKDGv3",
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                        "mmffIterationsLimit": 100,
                        "mmffStatus": 0,
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                        "elements": [
                          "C",
                          "C",
                          "C",
                          "C",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
                          "H",
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                        "masses": [
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                          1.008,
                          1.008,
                          1.008,
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                        "formalCharges": [
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                        "bondOrders": [
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                            2,
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                            1
                          ],
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                            0,
                            4,
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                            0,
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                          [
                            0,
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                            1,
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                          [
                            1,
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                            2,
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                            2,
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                      },
                      "isotopeMasses": [
                        0,
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                        0,
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                      ],
                      "dynamicsMassPolicy": "Explicit isotope mass in u overrides CREST hydrogen scaling; unspecified atoms preserve original CREST masses",
                      "startingGeometryHash": "12f5dae5eac0eca8f8be240eb9b7f2a166e75bb3a8817523b37945ed5736fa12"
                    },
                    "diagnostics": {
                      "wasmLinearBytes": {
                        "crest": 96665600,
                        "tblite": 50462720,
                        "geometry": 67108864
                      },
                      "stdout": "\n       ╔════════════════════════════════════════════╗\n       ║            ___ ___ ___ ___ _____           ║\n       ║           / __| _ \\ __/ __|_   _|          ║\n       ║          | (__|   / _|\\__ \\ | |            ║\n       ║           \\___|_|_\\___|___/ |_|            ║\n       ║                                            ║\n       ║  Conformer-Rotamer Ensemble Sampling Tool  ║\n       ║          based on the xTB methods          ║\n       ║                                            ║\n       ╚════════════════════════════════════════════╝\n       Version 3.0.2, Wed, 07 October 17:53:41, 10/07/2026\n       commit (96818f5) compiled by 'usr@Felixs-MacBook-Pro.local'\n\n   Cite work conducted with this code as\n\n   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.\n   • S.Grimme, JCTC, 2019, 15, 2847-2862.\n   • P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,\n     G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,\n     S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,\n     J. Chem. Phys., 2024, 160, 114110.\n\n   for works involving QCG cite\n\n   • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,\n     JCTC, 2022, 18 (5), 3174-3189.\n   • C.Plett, S. Grimme,\n     Angew. Chem. Int. Ed. 2023, 62, e202214477.\n\n   for works involving MECP screening cite\n\n   • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.\n\n   Original code\n     P.Pracht, S.Grimme, Universität Bonn, MCTC\n   with help from (alphabetical order):\n     C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges,\n     S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach,\n     P.Wesolowski, F.Zeller\n\n   Online documentation is available at\n   https://crest-lab.github.io/crest-docs/\n\n   This program is distributed in the hope that it will be useful,\n   but WITHOUT ANY WARRANTY; without even the implied warranty of\n   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the\n   GNU Lesser General Public License (LGPL) for more details.\n\n Command line input:\n $ crest input.xyz --gfn2 --quick --T 1 --chrg 0 --uhf 0\n\n  --gfn2               : Use of GFN2-xTB requested.\n  --T 1 (CPUs/Threads selected)\n  --chrg 0\n  --uhf 0\n\n> Setting up backup calculator ...done.\n ----------------\n Calculation info\n ----------------\n> User-defined calculation level:\n : xTB calculation via tblite lib\n : GFN2-xTB level\n :  Molecular charge     : 0\n :  Fermi temperature    : 300.00000\n :  Accuracy             : 1.00000\n :  max SCC cycles       : 500\n\n\n -----------------------------\n Initial Geometry Optimization\n -----------------------------\nGeometry successfully optimized.\n\n          ┍━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┑\n          │              CREST iMTD-GC SAMPLING             │\n          ┕━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┙\n\nInput structure:\n  14\n\n C         -1.5561421666        0.5693409131        0.1336932849\n C         -0.6981531907       -0.6084831303       -0.3111542009\n C          0.6981515139       -0.6086323204        0.3111210264\n C          1.5561220175        0.5692473025       -0.1336673057\n H         -2.5632743120        0.4743412733       -0.2660708120\n H         -1.1415526669        1.5101339522       -0.2179435290\n H         -1.6209904569        0.6054584230        1.2190519877\n H         -0.6059913744       -0.5987376867       -1.4000085133\n H         -1.2016075999       -1.5373509418       -0.0311127397\n H          0.6062542606       -0.5989401671        1.4000080248\n H          1.2015154165       -1.5375020476        0.0308880503\n H          2.5630424685        0.4745981120        0.2666633451\n H          1.6215216947        0.6051722486       -1.2190123503\n H          1.1411046159        1.5100217526        0.2175450965\n\n ------------------------------------------------\n Generating MTD length from a flexibility measure\n ------------------------------------------------\n Calculating GFN0-xTB WBOs   ... done.\n Calculating NCI flexibility ... done.\n     covalent flexibility measure :   0.563\n non-covalent flexibility measure :   0.869\n flexibility measure :   0.608\n t(MTD) / ps    :     2.5\n Σ(t(MTD)) / ps :    15.0 (6 MTDs)\n\n -----------------------------------\n Starting trial MTD to test settings\n -----------------------------------\n Trial MTD 1 runtime (1.0 ps) ...        0 min,  0.605 sec\n Estimated runtime for one MTD (2.5 ps) on a single thread: 2 sec\n Estimated runtime for a batch of 6 MTDs on 1 threads: 9 sec\n\n******************************************************************************************\n**                         N E W   I T E R A T I O N  C Y C L E                         **\n******************************************************************************************\n\n ------------------------------\n Meta-Dynamics Iteration 1\n ------------------------------\nlist of applied metadynamics Vbias parameters:\n$metadyn    0.02800   1.200\n$metadyn    0.01400   1.200\n$metadyn    0.02800   0.600\n$metadyn    0.01400   0.600\n$metadyn    0.02800   0.300\n$metadyn    0.01400   0.300\n\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 144 structures from file \"crest_dynamics.trj\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>0.7% |>10.4% |>20.1% |>30.6% |>40.3% |>50.0% |>60.4% |>70.1% |>80.6% |>90.3% |>100.0%\n done.\n> 144 of 144 structures successfully optimized (100.0% success)\n> Total runtime for 144 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.740 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.740 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.005 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66485\n 72 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>1.4% |>11.1% |>20.8% |>30.6% |>40.3% |>50.0% |>61.1% |>70.8% |>80.6% |>90.3% |>100.0%\n done.\n> 72 of 72 structures successfully optimized (100.0% success)\n> Total runtime for 72 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.438 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.438 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.006 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 23 structures remain within     5.00 kcal/mol window\n\n ------------------------------\n Meta-Dynamics Iteration 2\n ------------------------------\nlist of applied metadynamics Vbias parameters:\n$metadyn    0.02800   1.200\n$metadyn    0.01400   1.200\n$metadyn    0.02800   0.600\n$metadyn    0.01400   0.600\n$metadyn    0.02800   0.300\n$metadyn    0.01400   0.300\n\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 144 structures from file \"crest_dynamics.trj\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>0.7% |>10.4% |>20.1% |>30.6% |>40.3% |>50.0% |>60.4% |>70.1% |>80.6% |>90.3% |>100.0%\n done.\n> 144 of 144 structures successfully optimized (100.0% success)\n> Total runtime for 144 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.441 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.441 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.003 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66490\n 83 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>1.2% |>10.8% |>20.5% |>30.1% |>41.0% |>50.6% |>60.2% |>71.1% |>80.7% |>90.4% |>100.0%\n done.\n> 83 of 83 structures successfully optimized (100.0% success)\n> Total runtime for 83 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.461 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.461 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.006 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 17 structures remain within     5.00 kcal/mol window\n\n========================================\n           MTD Simulations done         \n========================================\n Collecting ensmbles.\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 26 structures remain within     5.00 kcal/mol window\n\n\n \n \n \n Appending file crest_rotamers_1.xyz with new structures\n Optimizing all 74 structures from file \"crest_rotamers_1.xyz\" ...\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>1.4% |>10.8% |>20.3% |>31.1% |>40.5% |>50.0% |>60.8% |>70.3% |>81.1% |>90.5% |>100.0%\n done.\n> 74 of 74 structures successfully optimized (100.0% success)\n> Total runtime for 74 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.365 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.365 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.005 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 26 structures remain within     5.00 kcal/mol window\n\n     ========================================\n     |        Structure Crossing (GC)       |\n     ========================================\n\n=============================\n # threads = 1\n=============================\ninput  file name : crest_rotamers_2.xyz\nnumber of atoms                :      14\nnumber of points on xyz files  :      26\nconformer energy window  /kcal :    5.00\nCN per atom difference cut-off :  0.3000\nRMSD threshold (Ang, Bohr)     :  0.2500  0.4724\nmax. # of generated structures :       63\n# in E window 26\n  11.1 % done\n  36.9 % done\n  64.6 % done\n  92.3 % done\n 100.0 % done\n finished.\n average rmsd w.r.t input     :     2.45424\n number of clash discarded    :           0\n removed identical structures :         192\n\n 63 structures written to confcross.xyz\n\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 63 structures from file \"confcross.xyz\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>1.6% |>11.1% |>20.6% |>30.2% |>41.3% |>50.8% |>60.3% |>71.4% |>81.0% |>90.5% |>100.0%\n done.\n> 63 of 63 structures successfully optimized (100.0% success)\n> Total runtime for 63 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.119 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.119 sec\n * ratio c/w:     1.001 speedup\n> Corresponding to approximately 0.002 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 26 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>3.8% |>11.5% |>23.1% |>30.8% |>42.3% |>50.0% |>61.5% |>73.1% |>80.8% |>92.3% |>100.0%\n done.\n> 26 of 26 structures successfully optimized (100.0% success)\n> Total runtime for 26 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.075 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.075 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.003 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 22 structures remain within     5.00 kcal/mol window\nappending new structures to crest_rotamers_2.xyz\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n\n\n   ================================================\n   |           Final Geometry Optimization        |\n   ================================================\n Optimizing all 27 structures from file \"crest_rotamers_3.xyz\" ...\n ----------------------------------\n optimization with tight thresholds\n ----------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.100E-05 Eh, 0.800E-03 Eh/a0\n maximum optimization steps: 200\n |>3.7% |>11.1% |>22.2% |>33.3% |>40.7% |>51.9% |>63.0% |>70.4% |>81.5% |>92.6% |>100.0%\n done.\n> 27 of 27 structures successfully optimized (100.0% success)\n> Total runtime for 27 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.050 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.050 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.002 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -13.66513\n 27 structures remain within     5.00 kcal/mol window\n\n\n --------------------------\n Final Ensemble Information\n --------------------------\ninput  file name : crest_rotamers_3.xyz\noutput file name : crest_rotamers_4.xyz\n number of atoms                :   14\n number of points on xyz files  :   27\n RMSD threshold                 :   0.1250\n Bconst threshold               :   0.0100\n population threshold           :   0.0500\n # fragment in coord            :     1\n # bonds in reference structure :    13\n number of reliable points      :    27\n sorting energy window (EWIN)   :    5.0000 / kcal*mol⁻¹\nreference state Etot           : -13.665127540000000\nnumber of doubles removed by rot/RMSD         : 0\ntotal number unique points considered further : 27\n       Erel/kcal        Etot weight/tot  conformer     set   degen     origin\n       1   0.000   -13.66513    0.06423    0.57745       1       9\n       2   0.000   -13.66513    0.06421\n       3   0.000   -13.66513    0.06420\n       4   0.000   -13.66513    0.06419\n       5   0.000   -13.66513    0.06417\n       6   0.001   -13.66513    0.06414\n       7   0.001   -13.66513    0.06413\n       8   0.001   -13.66513    0.06409\n       9   0.001   -13.66513    0.06408\n      10   0.596   -13.66418    0.02350    0.42255       2      18\n      11   0.596   -13.66418    0.02350\n      12   0.596   -13.66418    0.02350\n      13   0.596   -13.66418    0.02349\n      14   0.596   -13.66418    0.02349\n      15   0.596   -13.66418    0.02349\n      16   0.596   -13.66418    0.02349\n      17   0.597   -13.66418    0.02349\n      18   0.597   -13.66418    0.02349\n      19   0.597   -13.66418    0.02348\n      20   0.597   -13.66418    0.02348\n      21   0.597   -13.66418    0.02348\n      22   0.597   -13.66418    0.02347\n      23   0.598   -13.66418    0.02345\n      24   0.598   -13.66418    0.02345\n      25   0.598   -13.66418    0.02345\n      26   0.598   -13.66417    0.02344\n      27   0.598   -13.66417    0.02343\nT /K                                  :   298.15\nE lowest                              :   -13.66513\nensemble average energy (kcal)        :    0.253\nensemble entropy (J/mol K, cal/mol K) :   26.367    6.302\nensemble free energy (kcal/mol)       :   -1.879\npopulation of lowest in %             :   57.745\nnumber of unique conformers for further calc  2\nlist of relative energies saved as \"crest.energies\"\n\n -----------------\n Wall Time Summary\n -----------------\n CREST runtime (total)               0 d,  0 h,  0 min,  8.088 sec\n ------------------------------------------------------------------\n Trial metadynamics (MTD)   ...        0 min,  0.608 sec (  7.521%)\n Metadynamics (MTD)         ...        0 min,  3.170 sec ( 39.189%)\n Geometry optimization      ...        0 min,  3.075 sec ( 38.022%)\n Molecular dynamics (MD)    ...        0 min,  0.684 sec (  8.453%)\n Genetic crossing (GC)      ...        0 min,  0.285 sec (  3.530%)\n I/O and setup              ...        0 min,  0.266 sec (  3.286%)\n ------------------------------------------------------------------\n * wall-time:     0 d,  0 h,  0 min,  8.088 sec\n *  cpu-time:     0 d,  0 h,  0 min,  8.088 sec\n * ratio c/w:     1.000 speedup\n ------------------------------------------------------------------\n * Total number of energy+grad calls: 13068\n\nCREST terminated normally.",
                      "stderr": "GFN2 driver: create error\nGFN2 driver: create context\nGFN2 driver: create structure\nGFN2 driver: create GFN2 calculator\nGFN2 driver: singlepoint\nGFN2 driver: cleanup, status=0, stage=8\nGFN2 driver: create error\nGFN2 driver: create context\nGFN2 driver: create structure\nGFN2 driver: create GFN2 calculator\nGFN2 driver: singlepoint\nGFN2 driver: cleanup, status=0, stage=8",
                      "firstGfn2Calls": [
                        {
                          "id": 1,
                          "n": 14,
                          "numbers": [
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                            6,
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                          "positionsBohr": [
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                          "charge": 0,
                          "uhf": 0,
                          "temperature": 0.000950042573563535,
                          "accuracy": 1,
                          "maxiter": 500,
                          "energy": -13.66386705518897,
                          "gradient": [
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                          "positionsBohr": [
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                          "charge": 0,
                          "uhf": 0,
                          "temperature": 0.000950042573563535,
                          "accuracy": 1,
                          "maxiter": 500,
                          "energy": -13.66386705525226,
                          "gradient": [
                            0.004180693550904084,
                            -0.0048742319534238925,
                            -0.0005939452026617945,
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                      "stdout": "\n       ╔════════════════════════════════════════════╗\n       ║            ___ ___ ___ ___ _____           ║\n       ║           / __| _ \\ __/ __|_   _|          ║\n       ║          | (__|   / _|\\__ \\ | |            ║\n       ║           \\___|_|_\\___|___/ |_|            ║\n       ║                                            ║\n       ║  Conformer-Rotamer Ensemble Sampling Tool  ║\n       ║          based on the xTB methods          ║\n       ║                                            ║\n       ╚════════════════════════════════════════════╝\n       Version 3.0.2, Wed, 07 October 17:53:41, 10/07/2026\n       commit (96818f5) compiled by 'usr@Felixs-MacBook-Pro.local'\n\n   Cite work conducted with this code as\n\n   • P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.\n   • S.Grimme, JCTC, 2019, 15, 2847-2862.\n   • P.Pracht, S.Grimme, C.Bannwarth, F.Bohle, S.Ehlert,\n     G.Feldmann, J.Gorges, M.Müller, T.Neudecker, C.Plett,\n     S.Spicher, P.Steinbach, P.Wesołowski, F.Zeller,\n     J. Chem. Phys., 2024, 160, 114110.\n\n   for works involving QCG cite\n\n   • S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,\n     JCTC, 2022, 18 (5), 3174-3189.\n   • C.Plett, S. Grimme,\n     Angew. Chem. Int. Ed. 2023, 62, e202214477.\n\n   for works involving MECP screening cite\n\n   • P.Pracht, C.Bannwarth, JCTC, 2022, 18 (10), 6370-6385.\n\n   Original code\n     P.Pracht, S.Grimme, Universität Bonn, MCTC\n   with help from (alphabetical order):\n     C.Bannwarth, F.Bohle, S.Ehlert, G.Feldmann, J.Gorges,\n     S.Grimme, C.Plett, P.Pracht, S.Spicher, P.Steinbach,\n     P.Wesolowski, F.Zeller\n\n   Online documentation is available at\n   https://crest-lab.github.io/crest-docs/\n\n   This program is distributed in the hope that it will be useful,\n   but WITHOUT ANY WARRANTY; without even the implied warranty of\n   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the\n   GNU Lesser General Public License (LGPL) for more details.\n\n Command line input:\n $ ./this.program input.xyz --gfn2 --quick --T 1 --chrg 0 --uhf 0\n\n  --gfn2               : Use of GFN2-xTB requested.\n  --T 1 (CPUs/Threads selected)\n  --chrg 0\n  --uhf 0\n\n> Setting up backup calculator ...done.\n ----------------\n Calculation info\n ----------------\n> User-defined calculation level:\n : xTB calculation via tblite lib\n : GFN2-xTB level\n :  Molecular charge     : 0\n :  Fermi temperature    : 300.00000\n :  Accuracy             : 1.00000\n :  max SCC cycles       : 500\n\n\n -----------------------------\n Initial Geometry Optimization\n -----------------------------\nGeometry successfully optimized.\n\n          ┍━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┑\n          │              CREST iMTD-GC SAMPLING             │\n          ┕━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━┙\n\nInput structure:\n  9\n\n C         -1.2649608837       -0.2690266423       -0.0097666466\n C          0.0091385571        0.5669920170        0.0456167539\n O          1.1787128713       -0.2129913711       -0.0566783934\n H         -1.3086952420       -0.9541479638        0.8358624678\n H         -2.1358374903        0.3792952985        0.0239494793\n H         -1.2915164334       -0.8487427880       -0.9288080234\n H          0.0259078580        1.1586172777        0.9735471993\n H          0.0497879458        1.2544179666       -0.8020696289\n H          1.1662574312       -0.8764862030        0.6428495764\n\n ------------------------------------------------\n Generating MTD length from a flexibility measure\n ------------------------------------------------\n Calculating GFN0-xTB WBOs   ... done.\n Calculating NCI flexibility ... done.\n     covalent flexibility measure :   0.000\n non-covalent flexibility measure :   0.916\n flexibility measure :   0.000\n t(MTD) / ps    :     2.5\n Σ(t(MTD)) / ps :    15.0 (6 MTDs)\n\n -----------------------------------\n Starting trial MTD to test settings\n -----------------------------------\n Trial MTD 1 runtime (1.0 ps) ...        0 min,  0.365 sec\n Estimated runtime for one MTD (2.5 ps) on a single thread: 1 sec\n Estimated runtime for a batch of 6 MTDs on 1 threads: 5 sec\n\n******************************************************************************************\n**                         N E W   I T E R A T I O N  C Y C L E                         **\n******************************************************************************************\n\n ------------------------------\n Meta-Dynamics Iteration 1\n ------------------------------\nlist of applied metadynamics Vbias parameters:\n$metadyn    0.01800   1.200\n$metadyn    0.00900   1.200\n$metadyn    0.01800   0.600\n$metadyn    0.00900   0.600\n$metadyn    0.01800   0.300\n$metadyn    0.00900   0.300\n\n  ::::::::::::: starting MTD    1 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0180 Eh       |\n  |   Vbias exponent (α)   :  1.2000 bohr⁻²   |\n*MTD   1 completed successfully ...        0 min,  0.770 sec\n  ::::::::::::: starting MTD    2 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0090 Eh       |\n  |   Vbias exponent (α)   :  1.2000 bohr⁻²   |\n*MTD   2 completed successfully ...        0 min,  0.718 sec\n  ::::::::::::: starting MTD    3 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0180 Eh       |\n  |   Vbias exponent (α)   :  0.6000 bohr⁻²   |\n*MTD   3 completed successfully ...        0 min,  0.738 sec\n  ::::::::::::: starting MTD    4 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0090 Eh       |\n  |   Vbias exponent (α)   :  0.6000 bohr⁻²   |\n*MTD   4 completed successfully ...        0 min,  0.731 sec\n  ::::::::::::: starting MTD    5 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0180 Eh       |\n  |   Vbias exponent (α)   :  0.3000 bohr⁻²   |\n*MTD   5 completed successfully ...        0 min,  0.707 sec\n  ::::::::::::: starting MTD    6 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0090 Eh       |\n  |   Vbias exponent (α)   :  0.3000 bohr⁻²   |\n*MTD   6 completed successfully ...        0 min,  0.715 sec\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 144 structures from file \"crest_dynamics.trj\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>0.7% |>10.4% |>20.1% |>30.6% |>40.3% |>50.0% |>60.4% |>70.1% |>80.6% |>90.3% |>100.0%\n done.\n> 144 of 144 structures successfully optimized (100.0% success)\n> Total runtime for 144 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  1.268 sec\n *  cpu-time:     0 d,  0 h,  0 min,  1.268 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.009 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39433\n 37 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>2.7% |>10.8% |>21.6% |>32.4% |>40.5% |>51.4% |>62.2% |>70.3% |>81.1% |>91.9% |>100.0%\n done.\n> 37 of 37 structures successfully optimized (100.0% success)\n> Total runtime for 37 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.576 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.576 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.016 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39434\n 8 structures remain within     5.00 kcal/mol window\n\n ------------------------------\n Meta-Dynamics Iteration 2\n ------------------------------\nlist of applied metadynamics Vbias parameters:\n$metadyn    0.01800   1.200\n$metadyn    0.00900   1.200\n$metadyn    0.01800   0.600\n$metadyn    0.00900   0.600\n$metadyn    0.01800   0.300\n$metadyn    0.00900   0.300\n\n  ::::::::::::: starting MTD    1 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0180 Eh       |\n  |   Vbias exponent (α)   :  1.2000 bohr⁻²   |\n*MTD   1 completed successfully ...        0 min,  0.692 sec\n  ::::::::::::: starting MTD    2 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0090 Eh       |\n  |   Vbias exponent (α)   :  1.2000 bohr⁻²   |\n*MTD   2 completed successfully ...        0 min,  0.684 sec\n  ::::::::::::: starting MTD    3 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0180 Eh       |\n  |   Vbias exponent (α)   :  0.6000 bohr⁻²   |\n*MTD   3 completed successfully ...        0 min,  0.681 sec\n  ::::::::::::: starting MTD    4 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0090 Eh       |\n  |   Vbias exponent (α)   :  0.6000 bohr⁻²   |\n*MTD   4 completed successfully ...        0 min,  0.684 sec\n  ::::::::::::: starting MTD    5 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0180 Eh       |\n  |   Vbias exponent (α)   :  0.3000 bohr⁻²   |\n*MTD   5 completed successfully ...        0 min,  0.686 sec\n  ::::::::::::: starting MTD    6 :::::::::::::\n  |   MD simulation time   :     2.5 ps       |\n  |   target T             :   300.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n  |   dump interval(Vbias) :    1.00 ps       |\n  |   Vbias prefactor (k)  :  0.0090 Eh       |\n  |   Vbias exponent (α)   :  0.3000 bohr⁻²   |\n*MTD   6 completed successfully ...        0 min,  0.689 sec\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 144 structures from file \"crest_dynamics.trj\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>0.7% |>10.4% |>20.1% |>30.6% |>40.3% |>50.0% |>60.4% |>70.1% |>80.6% |>90.3% |>100.0%\n done.\n> 144 of 144 structures successfully optimized (100.0% success)\n> Total runtime for 144 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  1.308 sec\n *  cpu-time:     0 d,  0 h,  0 min,  1.308 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.009 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39433\n 37 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>2.7% |>10.8% |>21.6% |>32.4% |>40.5% |>51.4% |>62.2% |>70.3% |>81.1% |>91.9% |>100.0%\n done.\n> 37 of 37 structures successfully optimized (100.0% success)\n> Total runtime for 37 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.564 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.564 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.015 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39434\n 8 structures remain within     5.00 kcal/mol window\n\n========================================\n           MTD Simulations done         \n========================================\n Collecting ensmbles.\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39434\n 9 structures remain within     5.00 kcal/mol window\n\n\n \n \n \n  :::::::::::::: starting MD   1 ::::::::::::::\n  |   MD simulation time   :     1.3 ps       |\n  |   target T             :   400.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n*MD   1 completed successfully ...        0 min,  0.350 sec\n  :::::::::::::: starting MD   2 ::::::::::::::\n  |   MD simulation time   :     1.3 ps       |\n  |   target T             :   400.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n*MD   2 completed successfully ...        0 min,  0.346 sec\n  :::::::::::::: starting MD   3 ::::::::::::::\n  |   MD simulation time   :     1.3 ps       |\n  |   target T             :   500.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n*MD   3 completed successfully ...        0 min,  0.340 sec\n  :::::::::::::: starting MD   4 ::::::::::::::\n  |   MD simulation time   :     1.3 ps       |\n  |   target T             :   500.0 K        |\n  |   timestep dt          :     5.0 fs       |\n  |   dump interval(trj)   :   100.0 fs       |\n  |   SHAKE algorithm      : true (all bonds) |\n*MD   4 completed successfully ...        0 min,  0.347 sec\n Appending file crest_rotamers_1.xyz with new structures\n Optimizing all 57 structures from file \"crest_rotamers_1.xyz\" ...\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>1.8% |>10.5% |>21.1% |>31.6% |>40.4% |>50.9% |>61.4% |>70.2% |>80.7% |>91.2% |>100.0%\n done.\n> 57 of 57 structures successfully optimized (100.0% success)\n> Total runtime for 57 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.949 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.950 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.017 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39434\n 9 structures remain within     5.00 kcal/mol window\n\n     ========================================\n     |        Structure Crossing (GC)       |\n     ========================================\n\n=============================\n # threads = 1\n=============================\ninput  file name : crest_rotamers_2.xyz\nnumber of atoms                :       9\nnumber of points on xyz files  :       9\nconformer energy window  /kcal :    5.00\nCN per atom difference cut-off :  0.3000\nRMSD threshold (Ang, Bohr)     :  0.2500  0.4724\nmax. # of generated structures :       63\n# in E window 9\n  16.7 % done\n  41.7 % done\n  77.8 % done\n 100.0 % done\n finished.\n average rmsd w.r.t input     :     1.60993\n number of clash discarded    :           0\n removed identical structures :          21\n\n 15 structures written to confcross.xyz\n\n\n ======================================\n |  Multilevel Ensemble Optimization  |\n ======================================\n Optimizing all 15 structures from file \"confcross.xyz\" ...\n ----------------------\n crude pre-optimization\n ----------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-03 Eh, 0.100E-01 Eh/a0\n maximum optimization steps: 200\n |>6.7% |>13.3% |>20.0% |>33.3% |>40.0% |>53.3% |>60.0% |>73.3% |>80.0% |>93.3% |>100.0%\n done.\n> 15 of 15 structures successfully optimized (100.0% success)\n> Total runtime for 15 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.078 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.078 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.005 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39433\n 12 structures remain within    10.00 kcal/mol window\n ------------------------------------\n optimization with regular thresholds\n ------------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.500E-05 Eh, 0.100E-02 Eh/a0\n maximum optimization steps: 200\n |>8.3% |>16.7% |>25.0% |>33.3% |>41.7% |>50.0% |>66.7% |>75.0% |>83.3% |>91.7% |>100.0%\n done.\n> 12 of 12 structures successfully optimized (100.0% success)\n> Total runtime for 12 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.090 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.090 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.008 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39434\n 7 structures remain within     5.00 kcal/mol window\nappending new structures to crest_rotamers_2.xyz\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39434\n\n\n   ================================================\n   |           Final Geometry Optimization        |\n   ================================================\n Optimizing all 9 structures from file \"crest_rotamers_3.xyz\" ...\n ----------------------------------\n optimization with tight thresholds\n ----------------------------------\n Optimization engine: ANCOPT\n Hessian update type: BFGS\n E/G convergence criteria:  0.100E-05 Eh, 0.800E-03 Eh/a0\n maximum optimization steps: 200\n |>11.1% |>22.2% |>33.3% |>44.4% |>55.6% |>66.7% |>77.8% |>88.9% |>100.0%\n done.\n> 9 of 9 structures successfully optimized (100.0% success)\n> Total runtime for 9 optimizations:\n * wall-time:     0 d,  0 h,  0 min,  0.032 sec\n *  cpu-time:     0 d,  0 h,  0 min,  0.032 sec\n * ratio c/w:     1.000 speedup\n> Corresponding to approximately 0.004 sec per processed structure\n\nCREGEN> running RMSDs ... done.\nCREGEN> E lowest :   -11.39434\n 9 structures remain within     5.00 kcal/mol window\n\n\n --------------------------\n Final Ensemble Information\n --------------------------\ninput  file name : crest_rotamers_3.xyz\noutput file name : crest_rotamers_4.xyz\n number of atoms                :   9\n number of points on xyz files  :   9\n RMSD threshold                 :   0.1250\n Bconst threshold               :   0.0100\n population threshold           :   0.0500\n # fragment in coord            :     1\n # bonds in reference structure :     8\n number of reliable points      :     9\n sorting energy window (EWIN)   :    5.0000 / kcal*mol⁻¹\nreference state Etot           : -11.394339320000000\nnumber of doubles removed by rot/RMSD         : 0\ntotal number unique points considered further : 9\n       Erel/kcal        Etot weight/tot  conformer     set   degen     origin\n       1   0.000   -11.39434    0.16080    0.96473       1       6\n       2   0.000   -11.39434    0.16080\n       3   0.000   -11.39434    0.16079\n       4   0.000   -11.39434    0.16079\n       5   0.000   -11.39434    0.16078\n       6   0.000   -11.39434    0.16077\n       7   1.551   -11.39187    0.01176    0.03527       2       3\n       8   1.551   -11.39187    0.01176\n       9   1.551   -11.39187    0.01176\nT /K                                  :   298.15\nE lowest                              :   -11.39434\nensemble average energy (kcal)        :    0.055\nensemble entropy (J/mol K, cal/mol K) :   15.963    3.815\nensemble free energy (kcal/mol)       :   -1.138\npopulation of lowest in %             :   96.473\nnumber of unique conformers for further calc  2\nlist of relative energies saved as \"crest.energies\"\n\n -----------------\n Wall Time Summary\n -----------------\n CREST runtime (total)               0 d,  0 h,  0 min, 15.674 sec\n ------------------------------------------------------------------\n Trial metadynamics (MTD)   ...        0 min,  0.369 sec (  2.354%)\n Metadynamics (MTD)         ...        0 min,  8.538 sec ( 54.470%)\n Geometry optimization      ...        0 min,  4.980 sec ( 31.771%)\n Molecular dynamics (MD)    ...        0 min,  1.389 sec (  8.865%)\n Genetic crossing (GC)      ...        0 min,  0.187 sec (  1.192%)\n I/O and setup              ...        0 min,  0.211 sec (  1.348%)\n ------------------------------------------------------------------\n * wall-time:     0 d,  0 h,  0 min, 15.674 sec\n *  cpu-time:     0 d,  0 h,  0 min, 15.674 sec\n * ratio c/w:     1.000 speedup\n ------------------------------------------------------------------\n * Total number of energy+grad calls: 10709\n\nCREST terminated normally.",
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        "at": "2026-10-09T14:20:36.476Z",
        "body": "Skip to main content\nSearch\nWorkspace\nBlog\nEN\n/\n中文\nWorkspace\nTools\nReactions\nCompounds\nMaterials\nAll tools\n–\nChemistry\nMolecular structure\nProduct prediction\nRetrosynthesis planning\nReaction progress\nScientific calculations\nStructure drawing\n–\nMeasurement & uncertainty\nCalibrate instrument readings\nCompare repeated measurements\nData trends\nPropagate measurement uncertainty\n–\nStructure & microscopy\nCrystal response\nMeasure microstructure\nCompare XRD peaks\n–\nMechanical properties\nAnalyse tensile data\nDirectional Young’s modulus\nAnalyse fatigue data\nFit grain-size strengthening\nFit stress relaxation\nAnalyse creep data\n–\nProcessing & transformations\nAnalyse shear flow\nAnalyse oscillatory shear\nFit diffusion data\nFit transformation kinetics\nCompare shrinkage and density\nCalculate Al–Zn equilibrium\nDiffusion\n–\nTransport & energy\nAnalyse charge and discharge\nAnalyse Hall measurements\nAnalyse magnetic loops\nHeat flow\nCompare measured thin films\n–\nOptics & devices\nAnalyse spectra\nReflection and absorption\nCompare OLED efficiency and lifetime\nSimulate light emission\nSettings\nMolecular structure\nUse in…\nExport\n\nLoading 3D structure…\n\nConformer 1\n0.00\n  \nk\nJ\n/\nm\no\nl\n0.00kJ/mol\nConformer 2\n6.49\n  \nk\nJ\n/\nm\no\nl\n6.49kJ/mol\n\n2 sampled conformers\n\nCalculation details\nElectronic energy\n−\n310.05577\n  \ne\nV\n−310.05577eV\nOrbital gap\n12.888\n  \ne\nV\n12.888eV\nHOMO\n−\n11.19\n  \ne\nV\n−11.19eV\nLUMO\n1.698\n  \ne\nV\n1.698eV\nDipole moment\n1.997\n  \nD\n1.997D\nCharge / multiplicity\n0 / 1\n0 / 1\n\nCalculated values for this conformer. The orbital gap is not a material band gap.\n\nDownload structures\nAtomic charges\nInput\nName or SMILES\nCalculation\nMethod\nRDKit · Fast\nGFN2-xTB\nTask\nOptimize structure\nSingle point\nCalculation settings\nRun calculation\nConformer search\nPreview · GFN-FF\nQuick · GFN2-xTB\nStandard · GFN2-xTB\nExtensive · GFN2-xTB\nSearch settings\nSearch conformers →\nCalculation history\nExport\nC\n2\nH\n6\nO\nC\n2\n\t​\n\nH\n6\n\t​\n\nO\nConformer search · Completed · 03:20 PM",
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  "replayNormalization": "Per task divided by the baseline median; medians and full ranges; MD n=2, optimization n=8",
  "nativeComparison": "Native and Revision 1 reused historical October 8 references; new tasks October 9. Native/browser SCC state protocols and timing boundaries differ."
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